[gmx-users] HPC performance in Gromacs ?
jing.li at rug.nl
Wed Sep 6 14:13:48 CEST 2017
I thought more threads will make the simulation faster. Is it not the case
I have tried to change the values. The file is provided here,
The command line is "gmx_mpi_d mdrun -s PE_pro_50s_npt5.tpr -v -deffnm
PE_pro_50s_npt5 -ntomp 1 -npme 18 -ntomp_pme 1 -nsteps 500 -pin on -dlb yes
The performance is slower than before before and the imbalance is still
high. I don't know what it means.
Thanks in advance.
FMNS, University of Groningen
Room 5115.0309, Nijenborg 4, Groningen
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